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Schrödinger Suite

Access to the Schrödinger Suite on Minerva is by way of the module system:
> module load schrodinger

The current default version is 2016-3. To see all available versions on Minerva:
> module avail schrodinger

In order to use the graphics interface add an -X flag to your normal ssh connection to establish X-forwarding:
> ssh -X <userid>@minerva.hpc.mssm.edu

To submit a job to a queue on Minerva, you must have a host file 'schrodinger.hosts' in "~/.schrodinger" directory or the job's working directory. This host file has to be configured properly with specific requirements about your job including the allocation account, walltime, and others. So, it's supposed to be user-specific.

You may use the following example host file with required modification for your jobs. See Chapter 7 of the Installation Guide for details: http://www.schrodinger.com/supportdocs/18/

Name:        localhost
#
# Set "tmpdir" to a temporary directory in your work/scratch folder.
#     e.g. /sc/orga/work/your_user_ID/.tmp_schrodinger
#
tmpdir:      /sc/orga/work/choh07/.tmp_schrodinger 

Name: mothra_serial_premium_30min
Host: interactive1
Processors: 2500
Queue: LSF
Qargs: -q premium -P acc_XXX -m mothra -W 30
schrodinger: /hpc/packages/minerva-common/schrodinger/2017-3

Name: mothra_parallel_alloc_1hr
Host: interactive1
Processors: 1500
Queue: LSF
Qargs: -q alloc -P acc_XXX -m mothra -n %NPROC% -R\"span[ptile=12]\" -W 1:00
schrodinger: /hpc/packages/minerva-common/schrodinger/2017-3

Name: mothra_gpu_alloc_1hr
Host: interactive1
processors: 2500
Queue: LSF
Qargs: -q alloc -P acc_XXX -m mothra -R gpu -n %NPROC% -R\"span[ptile=24]\" -W 1:00
schrodinger: /hpc/packages/minerva-common/schrodinger/2017-3
gpgpu: 0, Tesla K20Xm
gpgpu: 1, Tesla K20Xm

Name: manda_parallel_alloc_1hr
Host: interactive1
Processors: 7680
Queue: LSF
Qargs: -q alloc -P acc_XXX -m manda -n %NPROC% -R\"span[ptile=32]\" -x -W 1:00
schrodinger: /hpc/packages/minerva-common/schrodinger/2017-3

Name: bode_parallel_alloc_2hr
Host: interactive1
Processors: 2484
Queue: LSF
Qargs: -q alloc -P acc_XXX -m bode -n %NPROC% -R\"span[ptile=12]\" -W 2:00
schrodinger: /hpc/packages/minerva-common/schrodinger/2017-3

If you want to run jobs on your local machine you may install the Schrödinger suite locally. Download the suite compatible with your machine from the Schrödinger web site:
http://www.schrodinger.com/downloadcenter/
You may need to create an account to download the suite.

Please note that job submission to the queueing system of Minerva remotely from the locally installed Schrödinger suite on your machine is not feasible because of requirement of two-factor authentication.

To set up access to the license server from your local workstation the environment variable "SCHROD_LICENSE_FILE" has to be set to "27000@license.hpc.mssm.edu":

Linux

(bash) export SCHROD_LICENSE_FILE=27000@license.hpc.mssm.edu

(csh) setenv SCHROD_LICENSE_FILE 27000@license.hpc.mssm.edu

Mac / Windows

Create or update the file:

"/Library/Application Support/Schrodinger/license.txt" (Mac)
"C:\Program Files\Schrodinger2016-3\license.txt" (Windows)

to include the following two lines:

SERVER license.hpc.mssm.edu ANY
USE_SERVER

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